NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
514021 |
2l2i   |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l2i
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 157
_NOE_completeness_stats.Total_atom_count 2207
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 773
_NOE_completeness_stats.Use_intra_residue_restraints no
_NOE_completeness_stats.Redundancy_threshold_pct 5.0
_NOE_completeness_stats.Distance_averaging_power 1.00
_NOE_completeness_stats.Completeness_cutoff 4.00
_NOE_completeness_stats.Completeness_cumulative_pct 30.3
_NOE_completeness_stats.Constraint_unexpanded_count 1275
_NOE_completeness_stats.Constraint_count 1275
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2016
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 40
_NOE_completeness_stats.Constraint_intraresidue_count 230
_NOE_completeness_stats.Constraint_surplus_count 4
_NOE_completeness_stats.Constraint_observed_count 1001
_NOE_completeness_stats.Constraint_expected_count 2012
_NOE_completeness_stats.Constraint_matched_count 609
_NOE_completeness_stats.Constraint_unmatched_count 392
_NOE_completeness_stats.Constraint_exp_nonobs_count 1403
_NOE_completeness_stats.Details
;
A detailed methodology description is available at:
http://nmr.cmbi.ru.nl/~jd/wattos/doc/Wattos/Soup/Constraint/dc_completeness.html
Please note that the contributions in ambiguous restraints are considered
separate 'restraints' for the sets defined below.
The cut off for all statistics except those in the by-shell table is
given below by the above tag: _NOE_completeness_stats.Completeness_cutoff
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * Number of models
* 5 * Number of residues
* 6 * Number of atoms
* 7 * Standard set name of observable atom definitions
see: Doreleijers et al., J.Biomol.NMR 14, 123-132 (1999).
* 8 * Observable atom(group)s
* 9 * Include intra residue restraints
* 10 * Surplus threshold for determining redundant restraints
* 11 * Power for averaging the distance over models
* 12 * Up to what distance are NOEs expected
* 13 * Cumulative completeness percentage
* 14 * Number of unexpanded restraints in restraint list.
* 15 * Number of restraints in restraint list. Set U
* 16 * Expected restraints based on criteria in list. Set V
Set V differs from set B only if intra residue restraints are analyzed.
* 17 * Exceptional restraints, i.e. with an unknown atom.Set E
* 18 * Not observable NOEs with e.g. hydroxyl Ser HG. Set O
Even though restraints with these atom types might have been observed they are
excluded from the analysis.
* 19 * Intra-residue restraints if not to be analyzed. Set I
* 20 * Surplus like double restraints. Set S
* 21 * Observed restraints. Set A = U - (E u O u I u S)
* 22 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 23 * Observed restraints matched to the expected. Set M = A n B
* 24 * Observed restraints that were not expected. Set C = A - M
* 25 * Expected restraints that were not observed. Set D = B - M
* 26 * This tag
Description of the tags in the class table:
* 1 * Class of restraint. Note that 'medium-range' involves (2<=i<=4) contacts.
Possible values are: intraresidue,sequential,medium-range,long-range, and intermolecular.
* 2 * Observed restraints. Set A = U - (E u O u I u S)
* 3 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 4 * Observed restraints matched to the expected. Set M = A n B
* 5 * Completeness percentage
* 6 * Standard deviation from the average over the classes.
* 7 * Extra information
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the shell table.
The first row shows the lower limit of the shells requested and
The last row shows the total number of restraints over the shells.
* 1 * Description of the content of the row: edges, shell, or sums.
The value determines the meaning of the values to the nine 'Matched_shell_x' tags among others.
* 2 * Lower limit of shell of expected restraints.
* 3 * Upper limit of shell of expected restraints.
* 4 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 5 * Observed restraints matched to the expected. Set M = A n B
* 6 * Matched restraints with experimental distance in shell 1
* 7 * Matched restraints with experimental distance in shell 2
* 8 * Matched restraints with experimental distance in shell 3
* 9 * Matched restraints with experimental distance in shell 4
* 10 * Matched restraints with experimental distance in shell 5
* 11 * Matched restraints with experimental distance in shell 6
* 12 * Matched restraints with experimental distance in shell 7
* 13 * Matched restraints with experimental distance in shell 8
* 14 * Matched restraints with experimental distance in shell 9
* 15 * Matched restraints overflowing the last shell
* 16 * Completeness percentage for this shell
* 17 * Completeness percentage up to upper limit of this shell
* 18 * Administrative tag
* 19 * Administrative tag
Description of the tags in the residue table:
* 1 * Chain identifier
* 2 * Residue number
* 3 * Residue name
* 4 * Observable atom(group)s for this residue.
* 5 * Observed restraints. Set A = U - (E u O u I u S)
* 6 * Expected restraints based on criteria as in A. Set B = V - (I u S)
* 7 * Observed restraints matched to the expected. Set M = A n B
* 8 * Completeness percentage
* 9 * Standard deviation from the average over the residues.
* 10 * Extra information
* 11 * Administrative tag
* 12 * Administrative tag
;
loop_
_NOE_completeness_class.Type
_NOE_completeness_class.Constraint_observed_count
_NOE_completeness_class.Constraint_expected_count
_NOE_completeness_class.Constraint_matched_count
_NOE_completeness_class.Completeness_cumulative_pct
_NOE_completeness_class.Std_dev
_NOE_completeness_class.Details
intraresidue 0 0 0 . . "no intras"
sequential 400 611 279 45.7 1.2 >sigma
medium-range 172 335 87 26.0 -0.0 .
long-range 382 893 226 25.3 -0.1 .
intermolecular 47 173 17 9.8 -1.1 >sigma
stop_
loop_
_NOE_completeness_shell.Type
_NOE_completeness_shell.Shell_start
_NOE_completeness_shell.Shell_end
_NOE_completeness_shell.Constraint_expected_count
_NOE_completeness_shell.Constraint_matched_count
_NOE_completeness_shell.Matched_shell_1
_NOE_completeness_shell.Matched_shell_2
_NOE_completeness_shell.Matched_shell_3
_NOE_completeness_shell.Matched_shell_4
_NOE_completeness_shell.Matched_shell_5
_NOE_completeness_shell.Matched_shell_6
_NOE_completeness_shell.Matched_shell_7
_NOE_completeness_shell.Matched_shell_8
_NOE_completeness_shell.Matched_shell_9
_NOE_completeness_shell.Matched_shell_overflow
_NOE_completeness_shell.Completeness_shell_pct
_NOE_completeness_shell.Completeness_cumulative_pct
edges . . . . 2.00 2.50 3.00 3.50 4.00 4.50 5.00 5.50 . . . .
shell 0.00 2.00 38 14 0 0 1 0 3 2 2 2 . 4 36.8 36.8
shell 2.00 2.50 218 110 0 49 22 1 8 5 9 4 . 12 50.5 48.4
shell 2.50 3.00 346 149 0 23 48 3 10 9 30 8 . 18 43.1 45.3
shell 3.00 3.50 530 171 0 1 39 10 5 14 50 15 . 37 32.3 39.2
shell 3.50 4.00 880 165 0 0 4 6 2 2 86 19 . 46 18.8 30.3
shell 4.00 4.50 1410 188 0 0 0 0 0 1 120 20 . 47 13.3 23.3
shell 4.50 5.00 1853 146 0 0 0 0 0 0 74 26 . 46 7.9 17.9
shell 5.00 5.50 2163 43 0 0 0 0 0 0 8 12 . 23 2.0 13.3
shell 5.50 6.00 2542 7 0 0 0 0 0 0 0 1 . 6 0.3 9.9
shell 6.00 6.50 2845 6 0 0 0 0 0 0 0 0 . 6 0.2 7.8
shell 6.50 7.00 3134 2 0 0 0 0 0 0 0 0 . 2 0.1 6.3
shell 7.00 7.50 3353 0 0 0 0 0 0 0 0 0 . 0 0.0 5.2
shell 7.50 8.00 3644 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4
shell 8.00 8.50 3851 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7
shell 8.50 9.00 4331 0 0 0 0 0 0 0 0 0 . 0 0.0 3.2
sums . . 31138 1001 0 73 114 20 28 33 379 107 . 247 . .
stop_
loop_
_NOE_completeness_comp.Entity_assembly_ID
_NOE_completeness_comp.Comp_index_ID
_NOE_completeness_comp.Comp_ID
_NOE_completeness_comp.Obs_atom_count
_NOE_completeness_comp.Constraint_observed_count
_NOE_completeness_comp.Constraint_expected_count
_NOE_completeness_comp.Constraint_matched_count
_NOE_completeness_comp.Completeness_cumulative_pct
_NOE_completeness_comp.Std_dev
_NOE_completeness_comp.Details
1 1 PRO 5 4 2 2 100.0 3.7 >sigma
1 2 SER 4 4 8 2 25.0 -0.6 .
1 3 HIS 6 12 31 10 32.3 -0.1 .
1 4 SER 4 19 18 12 66.7 1.8 >sigma
1 5 GLY 3 16 21 10 47.6 0.7 .
1 6 ALA 3 16 21 10 47.6 0.7 .
1 7 ALA 3 28 37 19 51.4 0.9 .
1 8 ILE 6 37 48 19 39.6 0.3 .
1 9 PHE 7 28 36 13 36.1 0.1 .
1 10 GLU 5 9 20 6 30.0 -0.3 .
1 11 LYS 7 7 12 7 58.3 1.3 >sigma
1 12 VAL 5 28 33 13 39.4 0.3 .
1 13 SER 4 21 21 12 57.1 1.3 >sigma
1 14 GLY 3 17 22 10 45.5 0.6 .
1 15 ILE 6 19 30 12 40.0 0.3 .
1 16 ILE 6 39 73 25 34.2 -0.0 .
1 17 ALA 3 23 24 13 54.2 1.1 >sigma
1 18 ILE 6 26 81 20 24.7 -0.6 .
1 19 ASN 6 16 21 11 52.4 1.0 .
1 20 GLU 5 11 14 8 57.1 1.3 >sigma
1 21 ASP 4 7 11 6 54.5 1.1 >sigma
1 22 VAL 5 17 25 11 44.0 0.5 .
1 23 SER 4 6 9 3 33.3 -0.1 .
1 24 PRO 5 8 28 4 14.3 -1.2 >sigma
1 25 ALA 3 20 20 11 55.0 1.1 >sigma
1 26 GLU 5 14 45 10 22.2 -0.7 .
1 27 LEU 7 25 75 15 20.0 -0.8 .
1 28 THR 4 25 23 16 69.6 2.0 >sigma
1 29 TRP 10 62 83 31 37.3 0.1 .
1 30 ARG 7 20 25 10 40.0 0.3 .
1 31 SER 4 19 35 12 34.3 -0.0 .
1 32 THR 4 11 15 6 40.0 0.3 .
1 33 ASP 4 10 11 7 63.6 1.6 >sigma
1 34 GLY 3 8 11 6 54.5 1.1 >sigma
1 35 ASP 4 7 10 4 40.0 0.3 .
1 36 LYS 7 16 40 9 22.5 -0.7 .
1 37 VAL 5 22 27 11 40.7 0.3 .
1 38 HIS 6 16 18 7 38.9 0.2 .
1 39 THR 4 21 18 11 61.1 1.5 >sigma
1 40 VAL 5 18 35 8 22.9 -0.7 .
1 41 VAL 5 12 35 7 20.0 -0.8 .
1 42 LEU 7 14 74 8 10.8 -1.4 >sigma
1 43 SER 4 13 28 10 35.7 0.0 .
1 44 THR 4 14 17 7 41.2 0.4 .
1 45 ILE 6 20 54 12 22.2 -0.7 .
1 46 ASP 4 13 15 8 53.3 1.0 >sigma
1 47 LYS 7 17 44 11 25.0 -0.6 .
1 48 LEU 7 18 60 9 15.0 -1.1 >sigma
1 49 GLN 7 16 52 5 9.6 -1.4 >sigma
1 50 ALA 3 18 35 14 40.0 0.3 .
1 51 THR 4 11 46 7 15.2 -1.1 >sigma
1 52 PRO 5 6 33 4 12.1 -1.3 >sigma
1 53 ALA 3 5 9 4 44.4 0.5 .
1 54 SER 4 10 17 7 41.2 0.4 .
1 55 SER 4 12 29 7 24.1 -0.6 .
1 56 GLU 5 7 7 5 71.4 2.1 >sigma
1 57 LYS 7 10 51 6 11.8 -1.3 >sigma
1 58 MET 6 5 41 4 9.8 -1.4 >sigma
1 59 MET 6 23 55 15 27.3 -0.4 .
1 60 LEU 7 33 73 23 31.5 -0.2 .
1 61 ARG 7 20 67 10 14.9 -1.1 >sigma
1 62 LEU 7 20 54 11 20.4 -0.8 .
1 63 ILE 6 17 61 11 18.0 -0.9 .
1 64 GLY 3 10 17 3 17.6 -1.0 .
1 65 LYS 7 9 15 3 20.0 -0.8 .
1 66 VAL 5 9 15 5 33.3 -0.1 .
1 67 ASP 4 7 15 6 40.0 0.3 .
1 68 GLU 5 11 30 9 30.0 -0.3 .
1 69 SER 4 6 16 5 31.3 -0.2 .
1 70 LYS 7 7 19 7 36.8 0.1 .
1 71 LYS 7 11 43 8 18.6 -0.9 .
1 72 ARG 7 8 22 7 31.8 -0.2 .
1 73 LYS 7 10 15 6 40.0 0.3 .
1 74 ASP 4 8 19 7 36.8 0.1 .
1 75 ASN 6 7 10 6 60.0 1.4 >sigma
1 76 GLU 5 8 11 8 72.7 2.1 >sigma
1 77 GLY 3 8 12 7 58.3 1.3 >sigma
1 78 ASN 6 5 16 4 25.0 -0.6 .
1 79 GLU 5 7 23 6 26.1 -0.5 .
1 80 VAL 5 13 26 11 42.3 0.4 .
1 81 VAL 5 9 29 8 27.6 -0.4 .
1 82 PRO 5 5 21 4 19.0 -0.9 .
1 83 LYS 7 4 6 2 33.3 -0.1 .
1 84 PRO 5 7 18 6 33.3 -0.1 .
1 85 GLN 7 6 9 6 66.7 1.8 >sigma
1 86 ARG 7 11 35 10 28.6 -0.4 .
1 87 HIS 6 16 22 10 45.5 0.6 .
1 88 MET 6 24 43 15 34.9 0.0 .
1 89 PHE 7 28 52 12 23.1 -0.7 .
1 90 SER 4 24 17 12 70.6 2.0 >sigma
1 91 PHE 7 39 75 25 33.3 -0.1 .
1 92 ASN 6 9 13 6 46.2 0.6 .
1 93 ASN 6 14 30 11 36.7 0.1 .
1 94 ARG 7 10 24 7 29.2 -0.3 .
1 95 THR 4 17 20 12 60.0 1.4 >sigma
1 96 VAL 5 23 44 14 31.8 -0.2 .
1 97 MET 6 16 64 10 15.6 -1.1 >sigma
1 98 ASP 4 14 21 10 47.6 0.7 .
1 99 ASN 6 16 20 12 60.0 1.4 >sigma
1 100 ILE 6 25 61 18 29.5 -0.3 .
1 101 LYS 7 23 73 20 27.4 -0.4 .
1 102 MET 6 21 19 11 57.9 1.3 >sigma
1 103 THR 4 18 25 12 48.0 0.7 .
1 104 LEU 7 13 73 9 12.3 -1.3 >sigma
1 105 GLN 7 24 40 12 30.0 -0.3 .
1 106 GLN 7 9 15 4 26.7 -0.5 .
1 107 ILE 6 19 46 11 23.9 -0.6 .
1 108 ILE 6 32 61 19 31.1 -0.2 .
1 109 SER 4 18 25 9 36.0 0.1 .
1 110 ARG 7 14 30 10 33.3 -0.1 .
1 111 TYR 6 26 38 13 34.2 -0.0 .
1 112 LYS 7 19 35 12 34.3 -0.0 .
1 113 ASP 4 15 15 7 46.7 0.7 .
1 114 ALA 3 11 14 7 50.0 0.9 .
1 115 ASP 4 4 10 4 40.0 0.3 .
2 11 PRO 5 0 3 0 0.0 -2.0 >sigma
2 12 GLY 3 0 6 0 0.0 -2.0 >sigma
2 13 GLU 5 0 7 0 0.0 -2.0 >sigma
2 14 GLU 5 1 8 0 0.0 -2.0 >sigma
2 15 GLU 5 3 11 1 9.1 -1.5 >sigma
2 16 ASP 4 0 9 0 0.0 -2.0 >sigma
2 17 ASP 4 10 12 4 33.3 -0.1 .
2 18 GLU 5 11 11 5 45.5 0.6 .
2 19 ARG 7 16 16 8 50.0 0.9 .
2 20 GLY 3 9 17 4 23.5 -0.6 .
2 21 ALA 3 10 21 8 38.1 0.2 .
2 22 ASP 4 12 17 5 29.4 -0.3 .
2 23 ALA 3 18 28 6 21.4 -0.8 .
2 24 THR 4 13 52 7 13.5 -1.2 >sigma
2 25 TRP 10 24 40 10 25.0 -0.6 .
2 26 ASP 4 10 10 3 30.0 -0.3 .
2 27 LEU 7 15 48 7 14.6 -1.1 >sigma
2 28 ASP 4 11 26 7 26.9 -0.4 .
2 29 LEU 7 6 19 3 15.8 -1.1 >sigma
2 30 LEU 7 2 12 1 8.3 -1.5 >sigma
2 31 LEU 7 9 32 4 12.5 -1.3 >sigma
2 32 THR 4 7 23 4 17.4 -1.0 .
2 33 ASN 6 4 8 3 37.5 0.1 .
2 34 PHE 7 3 8 2 25.0 -0.6 .
2 35 SER 4 6 9 4 44.4 0.5 .
2 36 GLY 3 6 7 5 71.4 2.1 >sigma
2 37 PRO 5 3 3 2 66.7 1.8 >sigma
stop_
save_
Contact the webmaster for help, if required. Saturday, May 11, 2024 6:02:12 AM GMT (wattos1)